Spektraris NMR
Carboxyyatractyloside
Common Name: Carboxyyatractyloside
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/t16-,17+,18-,19+,20+,22-,23+,24-,25+,26-,29+,30-/m1/s1
InChIKey: InChIKey=AQFATIOBERWBDY-LNQSNDDKSA-N
Formula: C31H46O18S2
Molecular Weight: 770.819546
Exact Mass: 770.212556
NMR Solvent: D2O
MHz:
Calibration:
NMR references: 13C - Roeder, E., Bourauel, T., Meier, U., Wiedenfeld, H. Phytochemistry (1994) 37, 353-5
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Kauranes; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 (CH2) | 49.3 |
| 2 (CH) | 76.6 |
| 3 (CH2) | 42.4 |
| 4 (C) | 63.2 |
| 5 (CH) | 54.1 |
| 6 (CH2) | 25.7 |
| 7 (CH2) | 37.6 |
| 8 (C) | 50.2 |
| 9 (CH) | 55.6 |
| 10 (C) | 42.8 |
| 11 (CH2) | 20.9 |
| 12 (CH2) | 35 |
| 13 (CH) | 44.8 |
| 14 (CH2) | 38.8 |
| 15 (CH) | 85 |
| 16 (C) | 161.5 |
| 17 (CH2) | 111.7 |
| 18 (C) | 180.6 |
| 19 (C) | 181.3 |
| 20 (CH3) | 19.9 |
| 1' (CH) | 100.9 |
| 2' (CH) | 74.6 |
| 3' (CH) | 81.8 |
| 4' (CH) | 77 |
| 5' (CH) | 76.9 |
| 6' (CH2) | 63.2 |
| 2'a (C) | 177.7 |
| 2'b (CH2) | 46 |
| 2'c (CH) | 28.1 |
| 2'd (CH3) | 24.9 |
| 2'e (CH3) | 24.8 |
